2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol

C32H36ClF4NO5 — CID 156856281

IUPAC2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol
SMILESCC.CO.O=Cc1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CCC(O)CC1)(c1ccccc1)O2
InChIInChI=1S/C29H26ClF4NO4.C2H6.CH4O/c30-26-21(31)12-23-20(25(26)24-16(14-36)6-11-22(27(24)32)38-28(33)34)13-29(39-23,17-4-2-1-3-5-17)15-35-18-7-9-19(37)10-8-18;2*1-2/h1-6,11-12,14,18-19,28,35,37H,7-10,13,15H2;1-2H3;2H,1H3/t18?,19?,29-;;/m1../s1
InChIKeyKXPRBFHRIUIRBV-GXNHHYCGSA-N
MW626.09 g/mol
LogP7.06
Rot. Bonds8

About 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol

2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol (PubChem CID 156856281) has the molecular formula C32H36ClF4NO5 and a molecular weight of 626.09 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol.

Molecular Properties

Compound Name2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol
PubChem CID156856281
Molecular FormulaC32H36ClF4NO5
Molecular Weight626.09 g/mol
Exact Mass625.22
IUPAC Name2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol
SMILESCC.CO.O=Cc1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CCC(O)CC1)(c1ccccc1)O2
InChIInChI=1S/C29H26ClF4NO4.C2H6.CH4O/c30-26-21(31)12-23-20(25(26)24-16(14-36)6-11-22(27(24)32)38-28(33)34)13-29(39-23,17-4-2-1-3-5-17)15-35-18-7-9-19(37)10-8-18;2*1-2/h1-6,11-12,14,18-19,28,35,37H,7-10,13,15H2;1-2H3;2H,1H3/t18?,19?,29-;;/m1../s1
InChIKeyKXPRBFHRIUIRBV-GXNHHYCGSA-N
XLogP7.06
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.09
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol?
The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol (CID 156856281) is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol.
What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol?
The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol is CC.CO.O=Cc1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CCC(O)CC1)(c1ccccc1)O2.
What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol?
The InChIKey is KXPRBFHRIUIRBV-GXNHHYCGSA-N. The full InChI is InChI=1S/C29H26ClF4NO4.C2H6.CH4O/c30-26-21(31)12-23-20(25(26)24-16(14-36)6-11-22(27(24)32)38-28(33)34)13-29(39-23,17-4-2-1-3-5-17)15-35-18-7-9-19(37)10-8-18;2*1-2/h1-6,11-12,14,18-19,28,35,37H,7-10,13,15H2;1-2H3;2H,1H3/t18?,19?,29-;;/m1../s1.
What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol?
2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol has a molecular weight of 626.09 g/mol, XLogP of 7.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol is sourced from PubChem (CID 156856281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).